3-[2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-pyridinyl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylbenzotriazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylbenzotriazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-6-(3-ethenylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one

C96H87F3N22O4S2 — CID 158925359

About 3-[2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-pyridinyl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylbenzotriazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylbenzotriazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-6-(3-ethenylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one

3-[2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-pyridinyl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylbenzotriazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylbenzotriazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-6-(3-ethenylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one (PubChem CID 158925359) has the molecular formula C96H87F3N22O4S2 and a molecular weight of 1734.03 g/mol. Its IUPAC name is 3-[2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-pyridinyl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylbenzotriazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylbenzotriazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-6-(3-ethenylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-pyridinyl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylbenzotriazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylbenzotriazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-6-(3-ethenylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
• PubChem CID: 158925359
• Molecular Formula: C96H87F3N22O4S2
• Molecular Weight: 1734.03 g/mol
• Exact Mass: 1732.67
• IUPAC Name: 3-[2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-pyridinyl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylbenzotriazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylbenzotriazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-6-(3-ethenylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one
• SMILES: C=Cc1cccc([C@@]2(C)N=C(N)N(C)C(=O)[C@H]2c2ccc(C(F)(F)F)cc2)c1.CN1C(=O)[C@@H](c2ccc3c(c2)nnn3C)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)ccn2)N=C1N.CN1C(=O)[C@H](c2ccc3c(c2)nnn3C)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
• InChI: InChI=1S/C27H25N5O.2C24H21N7OS.C21H20F3N3O/c1-27(23-15-22(12-13-30-23)21-5-3-4-17(14-21)16-28)24(25(33)32(2)26(29)31-27)20-10-8-19(9-11-20)18-6-7-18;2*1-24(20-11-17(13-33-20)15-6-4-5-14(9-15)12-25)21(22(32)30(2)23(26)27-24)16-7-8-19-18(10-16)28-29-31(19)3;1-4-13-6-5-7-16(12-13)20(2)17(18(28)27(3)19(25)26-20)14-8-10-15(11-9-14)21(22,23)24/h3-5,8-15,18,24H,6-7H2,1-2H3,(H2,29,31);2*4-11,13,21H,1-3H3,(H2,26,27);4-12,17H,1H2,2-3H3,(H2,25,26)/t24-,27+;21-,24+;21-,24-;17-,20-/m0011/s1
• InChIKey: JIJJCNJBVPRARY-LJXLPOOPSA-N
• XLogP: 15.13
• TPSA: 380.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1734.03
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-pyridinyl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylbenzotriazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylbenzotriazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-6-(3-ethenylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one?

The IUPAC name of 3-[2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-pyridinyl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylbenzotriazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylbenzotriazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-6-(3-ethenylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one (CID 158925359) is 3-[2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-pyridinyl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylbenzotriazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylbenzotriazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-6-(3-ethenylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one.

What is the SMILES notation for 3-[2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-pyridinyl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylbenzotriazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylbenzotriazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-6-(3-ethenylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one?

The canonical SMILES for 3-[2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-pyridinyl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylbenzotriazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylbenzotriazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-6-(3-ethenylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one is C=Cc1cccc([C@@]2(C)N=C(N)N(C)C(=O)[C@H]2c2ccc(C(F)(F)F)cc2)c1.CN1C(=O)[C@@H](c2ccc3c(c2)nnn3C)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)ccn2)N=C1N.CN1C(=O)[C@H](c2ccc3c(c2)nnn3C)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.

What is the InChIKey of 3-[2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-pyridinyl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylbenzotriazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylbenzotriazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-6-(3-ethenylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one?

The InChIKey is JIJJCNJBVPRARY-LJXLPOOPSA-N. The full InChI is InChI=1S/C27H25N5O.2C24H21N7OS.C21H20F3N3O/c1-27(23-15-22(12-13-30-23)21-5-3-4-17(14-21)16-28)24(25(33)32(2)26(29)31-27)20-10-8-19(9-11-20)18-6-7-18;2*1-24(20-11-17(13-33-20)15-6-4-5-14(9-15)12-25)21(22(32)30(2)23(26)27-24)16-7-8-19-18(10-16)28-29-31(19)3;1-4-13-6-5-7-16(12-13)20(2)17(18(28)27(3)19(25)26-20)14-8-10-15(11-9-14)21(22,23)24/h3-5,8-15,18,24H,6-7H2,1-2H3,(H2,29,31);2*4-11,13,21H,1-3H3,(H2,26,27);4-12,17H,1H2,2-3H3,(H2,25,26)/t24-,27+;21-,24+;21-,24-;17-,20-/m0011/s1.

What are the key properties of 3-[2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-pyridinyl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylbenzotriazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylbenzotriazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-6-(3-ethenylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one?

3-[2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-pyridinyl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylbenzotriazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylbenzotriazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-6-(3-ethenylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one has a molecular weight of 1734.03 g/mol, XLogP of 15.13, 13 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-pyridinyl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-(1-methylbenzotriazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylbenzotriazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-6-(3-ethenylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one is sourced from PubChem (CID 158925359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).